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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110743 |
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Identification |
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| Name: |
3-oxoadipate |
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| Description: | A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. |
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Structure |
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| Synonyms: | -
β-ketoadipate
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3-ketoadipate
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Chemical Formula: |
C6H6O5
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| Average Molecular Weight: |
158.11 |
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| Monoisotopic Molecular
Weight: |
160.0371733673 |
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| InChI Key: |
RTGHRDFWYQHVFW-UHFFFAOYSA-L |
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| InChI: |
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 |
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| CAS
number: |
689-31-6 |
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| IUPAC Name: | 3-oxohexanedioate |
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Traditional IUPAC Name: |
3-oxoadipic acid |
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| SMILES: | C(=O)([O-])CC(=O)CCC(=O)[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Keto acids and derivatives |
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Direct Parent |
Medium-chain keto acids and derivatives |
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| Alternative Parents |
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| Substituents |
- Medium-chain keto acid
- Gamma-keto acid
- Beta-keto acid
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Beta-hydroxy ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework |
Aliphatic acyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -2 |
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Melting point: |
124 - 126 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 124 - 126 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Svendsen JS, Sydnes LK, Whist JE: Identification of 3-oxodicarboxylic acids in human urine. J Chromatogr. 1988 Nov 18;432:13-9. [3220884 ]
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| Synthesis Reference: |
Darrah, Josephine A.; Cain, Ronald B. Convenient biological method for preparing beta-ketoadipic acid. Laboratory Practice (1967), 16(8), 989-90. |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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